CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186002_m1_s0_p0 (2527820)

Formula C₁₉H₂₂ClF₃N₂O

MW 386.85

InChIKey CKBFTKCXTFKGRT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 5.5574

PSA 58.28

MR 98.3479

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.17746

PM7_Total_Energy_ev -4962.78673

PM7_Electronic_Energy_ev -37583.53805

PM7_Dipole_Debye 3.21639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.879

PM7_LUMO_Energy_ev -0.644

PM7_COSMO_Area_square_ang 372.87

PM7_COSMO_Volue_cubic_ang 448.74

PM7_Electron_Affinity_ev 0.644

PM7_Ionization_Energy_ev 8.879

PM7_Energy_Gap_ev 8.235

PM7_Global_Hardness_ev 4.1175

PM7_Global_Softness_ev 0.24286581663630843

PM7_Chemical_Potential_ev -4.7615

PM7_Electronigativity_ev 4.7615

PM7_Back_Donation_Energy_ev -1.029375

PM7_Electrophilicity_ev 2.753112598664238

OPENEYE_Name (2~{S})-2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[(1,1-dimethyl-2-phenyl-ethyl)amino]ethanol

SMILES c1ccc(cc1)CC(C)(C)NC(c2cc(c(c(c2)Cl)N)C(F)(F)F)CO

Canonical_SMILES OC[C@H](c1cc(Cl)c(c(c1)C(F)(F)F)N)NC(Cc1ccccc1)(C)C

InChI 1/C19H22ClF3N2O/c1-18(2,10-12-6-4-3-5-7-12)25-16(11-26)13-8-14(19(21,22)23)17(24)15(20)9-13/h3-9,16,25-26H,10-11,24H2,1-2H3

InChI_3D 1S/C19H22ClF3N2O/c1-18(2,10-12-6-4-3-5-7-12)25-16(11-26)13-8-14(19(21,22)23)17(24)15(20)9-13/h3-9,16,25-26H,10-11,24H2,1-2H3/t16-/m1/s1

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,7,15,16,8,9,10,12,17,11,19,18,26,23,24,25,20,21,22/E:(1,2)(4,5)(6,7)(21,22,23)/rA:48cCCCCCCCCCCCCCCCCCCCNNOFFFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;d10;d7s11;;;s8;;s9s16;s10;s13s14s15;s11;s17s19;s16;s18;s18;s18;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s20;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.383,7.3854,0;3.2528,5.8841,0;0,2.0104,0;2.3816,6.3854,0;3.2469,7.8892,0;4.1181,7.3879,0;4.1255,6.3828,0;1,4.0104,0;-1,4.0104,0;0,3.0104,0;.366,6.3764,0;.866,5.5104,0;3.2418,9.6392,0;0,4.0104,0;4.982,7.8917,0;0,5.0104,0;-.134,7.2425,0;4.2418,9.6421,0;2.2418,9.6363,0;3.2389,10.6392,0;4.9923,5.884,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9496,7.6348,0;3.2521,5.3841,0;1,4.5104,0;1,3.5104,0;1.5,4.0104,0;-1,4.5104,0;-1,3.5104,0;-1.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;.799,6.6264,0;-.067,6.1264,0;1.116,5.0774,0;5.4161,7.6436,0;4.9798,8.3917,0;-.433,5.2604,0;.116,7.6755,0;

Duplicates CHEMBL5186002_m1_s0_p0;CHEMBL5222019_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186002_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186002_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186002_m1_s0_p0.sdf

Formula	C₁₉H₂₂ClF₃N₂O
MW	386.85
InChIKey	CKBFTKCXTFKGRT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	5.5574
PSA	58.28
MR	98.3479
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.17746
PM7_Total_Energy_ev	-4962.78673
PM7_Electronic_Energy_ev	-37583.53805
PM7_Dipole_Debye	3.21639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.879
PM7_LUMO_Energy_ev	-0.644
PM7_COSMO_Area_square_ang	372.87
PM7_COSMO_Volue_cubic_ang	448.74
PM7_Electron_Affinity_ev	0.644
PM7_Ionization_Energy_ev	8.879
PM7_Energy_Gap_ev	8.235
PM7_Global_Hardness_ev	4.1175
PM7_Global_Softness_ev	0.24286581663630843
PM7_Chemical_Potential_ev	-4.7615
PM7_Electronigativity_ev	4.7615
PM7_Back_Donation_Energy_ev	-1.029375
PM7_Electrophilicity_ev	2.753112598664238
OPENEYE_Name	(2~{S})-2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[(1,1-dimethyl-2-phenyl-ethyl)amino]ethanol
SMILES	c1ccc(cc1)CC(C)(C)NC(c2cc(c(c(c2)Cl)N)C(F)(F)F)CO
Canonical_SMILES	OC[C@H](c1cc(Cl)c(c(c1)C(F)(F)F)N)NC(Cc1ccccc1)(C)C
InChI	1/C19H22ClF3N2O/c1-18(2,10-12-6-4-3-5-7-12)25-16(11-26)13-8-14(19(21,22)23)17(24)15(20)9-13/h3-9,16,25-26H,10-11,24H2,1-2H3
InChI_3D	1S/C19H22ClF3N2O/c1-18(2,10-12-6-4-3-5-7-12)25-16(11-26)13-8-14(19(21,22)23)17(24)15(20)9-13/h3-9,16,25-26H,10-11,24H2,1-2H3/t16-/m1/s1
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,7,15,16,8,9,10,12,17,11,19,18,26,23,24,25,20,21,22/E:(1,2)(4,5)(6,7)(21,22,23)/rA:48cCCCCCCCCCCCCCCCCCCCNNOFFFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;d10;d7s11;;;s8;;s9s16;s10;s13s14s15;s11;s17s19;s16;s18;s18;s18;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s20;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.383,7.3854,0;3.2528,5.8841,0;0,2.0104,0;2.3816,6.3854,0;3.2469,7.8892,0;4.1181,7.3879,0;4.1255,6.3828,0;1,4.0104,0;-1,4.0104,0;0,3.0104,0;.366,6.3764,0;.866,5.5104,0;3.2418,9.6392,0;0,4.0104,0;4.982,7.8917,0;0,5.0104,0;-.134,7.2425,0;4.2418,9.6421,0;2.2418,9.6363,0;3.2389,10.6392,0;4.9923,5.884,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9496,7.6348,0;3.2521,5.3841,0;1,4.5104,0;1,3.5104,0;1.5,4.0104,0;-1,4.5104,0;-1,3.5104,0;-1.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;.799,6.6264,0;-.067,6.1264,0;1.116,5.0774,0;5.4161,7.6436,0;4.9798,8.3917,0;-.433,5.2604,0;.116,7.6755,0;
Duplicates	CHEMBL5186002_m1_s0_p0;CHEMBL5222019_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186002_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186002_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186002_m1_s0_p0.sdf